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Molecule
2-Bromo-4-Pyridinecarboxaldehyde
CAS: 118289-17-1 · C6H4BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118289-17-1
- Molecular Formula
- C6H4BrNO
- Molecular Mass
- 186.01 g/mol
Identifiers
CAS Registry Number
118289-17-1
SMILES
O=Cc1ccnc(Br)c1
InChI Key
RTWLIQFKXMWEJY-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrNO/c7-6-3-5(4-9)1-2-8-6/h1-4H
Names and Synonyms
- 2-Bromo-4-Pyridinecarboxaldehyde Synonym
- 4-Pyridinecarboxaldehyde, 2-bromo- Synonym
- 2-Bromo-4-pyridinecarboxaldehyde Synonym
- 2-Bromo-4-formylpyridine Synonym
- 2-Bromoisonicotinaldehyde Synonym
- 2-Bromopyridine-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.01 g/mol | CAS Common Chemistry |
| 186.00799999999998 g/mol | RDKit | |
| 186.008 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CN=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrNO/c7-6-3-5(4-9)1-2-8-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=RTWLIQFKXMWEJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52.6-53.5 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-pyridinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 1.6565999999999999 | RDKit |
| 1.6566 | RDKit | |
| Molar Refractivity | 37.32450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.947625848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 186.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrNO.
